ChemSpider 2D Image | 1-(4-Isopropylphenyl)-5-methyl-N-phenyl-1H-1,2,3-triazole-4-carboxamide | C19H20N4O

1-(4-Isopropylphenyl)-5-methyl-N-phenyl-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC19H20N4O
  • Average mass320.388 Da
  • Monoisotopic mass320.163696 Da
  • ChemSpider ID6390209

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(4-Isopropylphenyl)-5-methyl-N-phenyl-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
1-(4-Isopropylphenyl)-5-methyl-N-phenyl-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
1-(4-Isopropylphényl)-5-méthyl-N-phényl-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxamide, 5-methyl-1-[4-(1-methylethyl)phenyl]-N-phenyl- [ACD/Index Name]
[904812-74-4] [RN]
{5-methyl-1-[4-(methylethyl)phenyl](1,2,3-triazol-4-yl)}-N-benzamide
5-methyl-N-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carboxamide
5-methyl-N-phenyl-1-[4-(propan-2-yl)phenyl]-1H-1,2,3-triazole-4-carboxamide
904812-74-4 [RN]
MFCD08543178

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06816606 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.621
    Molar Refractivity: 95.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 175.70
    ACD/KOC (pH 5.5): 1407.40
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 175.66
    ACD/KOC (pH 7.4): 1407.05
    Polar Surface Area: 60 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 272.5±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-010  (Modified Grain method)
    Subcooled liquid VP: 1.47E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.259
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9791 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.353E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -12.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0426
   Biowin2 (Non-Linear Model)     :   0.9838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0079
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9848
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.96E-006 Pa (1.47E-008 mm Hg)
  Log Koa (Koawin est  ): 17.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53 
       Octanol/air (Koa) model:  7.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0033 E-12 cm3/molecule-sec
      Half-Life =     0.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.198E+004
      Log Koc:  4.792 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.789 (BCF = 614.6)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.94E+011  hours   (1.642E+010 days)
    Half-Life from Model Lake : 4.298E+012  hours   (1.791E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.58e-006       13.5         1000       
   Water     9.93            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  7.97            8.1e+003     0          
     Persistence Time: 2e+003 hr

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